data_2019655
_cell_angle_alpha                90
_cell_angle_beta                 94.9820(10)
_cell_angle_gamma                90
_cell_length_a                   3.68480(10)
_cell_length_b                   10.0617(2)
_cell_length_c                   18.9595(4)
_exptl_crystal_F_000             392
_reflns_d_resolution_high        ?
_cod_data_source_file            fm3021Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            117.44
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
1 0 0 177.45 161.20 1.39 o
2 0 0 504.07 512.68 5.94 o
3 0 0 266.47 255.13 3.66 o
4 0 0 1.41 2.14 1.26 <
5 0 0 212.24 220.95 7.31 o
1 1 0 2652.15 2678.76 15.46 o
2 1 0 960.07 953.25 6.46 o
3 1 0 397.64 407.25 3.66 o
4 1 0 2.04 3.40 1.01 o
5 1 0 21.61 23.95 2.02 o
0 2 0 328.75 371.03 3.55 o
2 2 0 5187.65 5226.32 35.53 o
3 2 0 371.74 369.96 3.91 o
4 2 0 350.83 347.23 4.92 o
5 2 0 314.52 325.96 6.56 o
1 3 0 7.62 6.93 0.38 o
2 3 0 0.02 0.00 0.38 <
3 3 0 187.09 197.78 2.52 o
4 3 0 117.44 118.27 2.52 o
5 3 0 6.98 9.58 1.51 o
0 4 0 10406.60 10448.30 131.85 o
1 4 0 1.98 2.90 0.38 o
2 4 0 816.60 825.91 7.21 o
3 4 0 46.65 46.65 1.39 o
4 4 0 34.25 37.19 1.51 o
1 5 0 1768.77 1810.60 16.68 o
2 5 0 18.02 16.89 0.76 o
3 5 0 17.30 20.80 1.01 o
4 5 0 101.62 103.77 2.14 o
0 6 0 653.72 630.72 7.21 o
1 6 0 59.70 64.68 1.26 o
2 6 0 299.27 286.09 3.53 o
3 6 0 2.53 1.51 0.76 <
4 6 0 1.67 1.13 0.76 <
1 7 0 683.98 659.25 6.07 o
2 7 0 6.59 9.45 0.88 o
3 7 0 376.17 370.23 5.30 o
4 7 0 33.73 37.19 1.64 o
0 8 0 57.20 45.51 1.39 o
1 8 0 214.94 216.48 2.52 o
2 8 0 7.53 3.53 0.76 o
3 8 0 12.61 14.50 1.13 o
4 8 0 22.64 21.68 1.89 o
1 9 0 1268.98 1276.17 12.40 o
2 9 0 169.96 163.70 3.03 o
3 9 0 58.25 65.56 2.02 o
0 10 0 5.82 3.40 0.88 o
1 10 0 114.05 114.49 2.02 o
2 10 0 109.25 110.58 2.52 o
3 10 0 104.16 96.58 2.52 o
1 11 0 975.32 1005.29 11.75 o
2 11 0 66.99 60.39 2.02 o
3 11 0 71.04 64.55 2.90 o
0 12 0 775.48 787.27 17.05 o
1 12 0 74.26 79.43 2.27 o
2 12 0 122.15 132.65 3.03 o
1 13 0 274.79 277.75 5.80 o
2 13 0 51.77 57.74 2.14 o
0 14 0 568.52 590.34 14.14 o
-5 1 1 27.87 30.51 2.14 o
-4 1 1 188.05 198.26 4.29 o
-3 1 1 210.01 203.48 2.14 o
-2 1 1 4.66 5.29 0.25 o
-1 1 1 3844.29 3858.81 26.46 o
1 1 1 12816.90 12540.40 76.07 o
2 1 1 11.08 6.93 0.38 o
3 1 1 180.41 182.77 2.14 o
4 1 1 410.66 421.49 7.32 o
5 1 1 6.34 7.69 1.39 o
-5 2 1 29.79 33.03 2.14 o
-4 2 1 95.98 94.31 2.77 o
-3 2 1 94.73 91.29 1.51 o
-2 2 1 40.77 30.64 0.76 o
-1 2 1 1472.36 1581.92 11.77 o
0 2 1 2583.00 2560.85 15.37 o
1 2 1 866.82 829.80 5.21 o
2 2 1 1.35 1.13 0.25 o
3 2 1 13.88 12.35 0.63 o
4 2 1 75.93 70.35 1.77 o
5 2 1 10.70 11.47 1.51 o
-5 3 1 7.03 3.66 1.26 <
-4 3 1 147.65 148.67 2.90 o
-3 3 1 313.10 318.26 3.15 o
-2 3 1 12.16 11.98 0.50 o
-1 3 1 10303.40 10360.70 92.27 o
1 3 1 250.48 242.13 1.89 o
2 3 1 350.48 343.10 3.28 o
3 3 1 216.48 223.41 3.03 o
4 3 1 219.04 221.10 3.78 o
5 3 1 28.25 24.33 2.02 o
-4 4 1 84.83 91.41 2.27 o
-3 4 1 47.52 45.76 1.26 o
-2 4 1 723.07 748.28 7.46 o
-1 4 1 58.30 54.85 0.76 o
0 4 1 687.31 707.00 5.96 o
1 4 1 1.43 0.00 0.25 <
2 4 1 122.43 131.67 1.77 o
3 4 1 443.95 445.50 5.18 o
4 4 1 0.21 0.50 0.76 <
-4 5 1 0.17 -0.38 0.63 <
-3 5 1 134.98 144.90 2.40 o
-2 5 1 286.22 296.84 3.53 o
-1 5 1 345.49 328.38 3.16 o
0 5 1 29.75 29.25 0.63 o
1 5 1 1105.33 1139.55 8.63 o
2 5 1 72.17 72.75 1.26 o
3 5 1 68.92 66.82 2.14 o
4 5 1 168.58 171.00 2.77 o
-4 6 1 99.96 105.53 2.14 o
-3 6 1 26.34 26.35 1.26 o
-2 6 1 1447.62 1429.71 15.59 o
-1 6 1 809.52 830.67 7.34 o
0 6 1 1374.08 1401.92 11.68 o
1 6 1 357.16 342.44 3.03 o
2 6 1 13.16 17.52 0.76 o
3 6 1 261.90 256.34 4.04 o
4 6 1 6.00 6.43 1.01 o
-4 7 1 12.07 11.60 1.13 o
-3 7 1 0.01 -0.38 0.63 <
-2 7 1 149.07 144.53 2.52 o
-1 7 1 389.77 421.45 4.17 o
0 7 1 65.61 62.92 1.13 o
1 7 1 106.49 101.89 1.51 o
2 7 1 199.67 201.32 2.65 o
3 7 1 0.65 1.26 0.76 <
4 7 1 0.86 1.64 0.88 <
-4 8 1 25.09 31.39 2.14 o
-3 8 1 160.39 149.56 2.90 o
-2 8 1 773.67 817.69 9.60 o
-1 8 1 0.72 0.50 0.50 <
0 8 1 2086.35 2034.35 15.50 o
1 8 1 258.71 261.30 2.90 o
2 8 1 144.99 138.97 2.65 o
3 8 1 447.07 435.40 6.06 o
4 8 1 16.29 19.03 1.51 o
-4 9 1 1.49 1.26 1.13 <
-3 9 1 69.77 61.90 1.89 o
-2 9 1 13.32 13.74 1.13 o
-1 9 1 118.20 109.96 1.89 o
0 9 1 1089.11 1091.53 9.49 o
1 9 1 135.78 122.58 2.02 o
2 9 1 79.55 77.67 2.02 o
3 9 1 4.29 3.40 0.88 o
-3 10 1 180.83 183.86 4.54 o
-2 10 1 435.13 450.54 6.18 o
-1 10 1 325.67 334.61 4.04 o
0 10 1 278.59 289.91 3.53 o
1 10 1 29.89 28.87 1.39 o
2 10 1 178.54 187.91 3.41 o
3 10 1 190.63 196.98 3.78 o
-3 11 1 212.51 209.10 5.04 o
-2 11 1 384.46 383.19 5.55 o
-1 11 1 191.85 200.65 3.53 o
0 11 1 43.89 45.76 2.02 o
1 11 1 10.97 13.61 1.13 o
2 11 1 24.42 31.39 1.64 o
3 11 1 21.56 22.31 1.51 o
-2 12 1 100.65 103.39 2.65 o
-1 12 1 37.82 34.79 1.64 o
0 12 1 1227.94 1267.84 18.08 o
1 12 1 134.44 136.18 3.66 o
2 12 1 127.02 132.77 3.03 o
-2 13 1 0.15 0.88 0.88 <
-1 13 1 181.63 185.25 4.41 o
0 13 1 46.67 53.20 2.40 o
1 13 1 777.42 799.04 12.50 o
2 13 1 2.49 4.41 1.26 o
0 14 1 7.34 8.57 1.51 o
-5 0 2 201.53 212.62 6.94 o
-4 0 2 176.80 193.46 5.80 o
-3 0 2 280.12 275.34 3.79 o
-1 0 2 2532.62 2382.37 18.83 o
1 0 2 1.09 -1.13 0.25 <
2 0 2 1051.64 1192.82 11.41 o
3 0 2 13.08 12.86 0.88 o
4 0 2 330.51 326.27 8.71 o
5 0 2 43.09 54.33 3.78 o
-5 1 2 2.00 2.27 1.13 <
-4 1 2 22.15 22.44 1.51 o
-3 1 2 1.73 2.52 0.50 o
-2 1 2 5.10 6.68 0.38 o
-1 1 2 1648.79 1678.92 12.20 o
1 1 2 14225.70 13793.20 83.98 o
2 1 2 149.91 164.13 1.39 o
3 1 2 102.38 96.84 1.39 o
4 1 2 0.81 1.13 0.76 <
5 1 2 141.11 132.78 3.91 o
-5 2 2 0.37 1.01 1.01 <
-4 2 2 0.39 -1.13 0.76 <
-3 2 2 3.39 2.14 0.50 o
-2 2 2 1173.68 1173.73 9.90 o
-1 2 2 191.01 203.44 3.03 o
1 2 2 359.14 302.39 2.28 o
2 2 2 1426.38 1491.62 10.03 o
3 2 2 738.74 738.87 5.43 o
4 2 2 26.38 24.83 1.39 o
5 2 2 57.75 52.70 2.65 o
-5 3 2 13.31 16.89 1.64 o
-4 3 2 46.45 43.24 1.51 o
-3 3 2 688.94 667.70 5.69 o
-2 3 2 18.95 18.28 0.50 o
-1 3 2 2641.01 2694.99 48.15 o
0 3 2 771.36 881.72 5.72 o
1 3 2 2159.18 2261.22 15.51 o
2 3 2 615.52 579.73 4.55 o
3 3 2 7.28 7.56 0.63 o
4 3 2 73.12 72.12 2.02 o
5 3 2 3.68 5.29 1.26 o
-4 4 2 2.12 2.39 0.76 o
-3 4 2 189.80 184.28 2.65 o
-2 4 2 10.19 7.44 0.50 o
-1 4 2 326.17 377.59 3.79 o
0 4 2 1971.26 2071.55 16.78 o
1 4 2 4.75 7.44 0.38 o
2 4 2 4.92 6.55 0.38 o
3 4 2 326.86 309.54 3.79 o
4 4 2 87.81 87.88 2.27 o
-4 5 2 11.78 11.47 1.01 o
-3 5 2 344.90 341.22 4.80 o
-2 5 2 330.09 306.99 4.04 o
-1 5 2 1733.63 1783.45 16.17 o
0 5 2 405.07 440.31 3.92 o
1 5 2 405.78 424.74 3.92 o
2 5 2 281.20 269.56 3.41 o
3 5 2 229.13 239.92 3.78 o
4 5 2 268.25 270.44 3.78 o
-4 6 2 14.77 15.38 1.01 o
-3 6 2 24.11 21.18 1.13 o
-2 6 2 351.49 366.17 4.29 o
-1 6 2 886.23 903.49 8.61 o
0 6 2 4.83 6.30 0.50 o
1 6 2 107.51 110.60 1.51 o
2 6 2 37.92 38.58 1.01 o
3 6 2 197.16 196.50 3.41 o
4 6 2 4.14 2.90 0.88 o
-4 7 2 56.33 54.34 2.40 o
-3 7 2 109.64 118.15 2.40 o
-2 7 2 376.57 362.24 4.80 o
-1 7 2 1669.10 1641.63 13.84 o
0 7 2 145.36 145.56 1.77 o
1 7 2 217.60 206.66 2.40 o
2 7 2 888.03 887.21 8.85 o
3 7 2 86.25 94.06 2.27 o
4 7 2 267.11 274.85 4.67 o
-4 8 2 20.72 18.15 1.76 o
-3 8 2 3.20 4.03 0.76 o
-2 8 2 0.54 0.63 0.63 <
-1 8 2 64.34 67.20 1.26 o
0 8 2 95.84 107.43 1.51 o
1 8 2 477.90 487.03 4.67 o
2 8 2 3.43 3.40 0.76 o
3 8 2 161.68 153.85 3.03 o
4 8 2 15.14 13.49 1.26 o
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-1 9 2 579.29 632.34 6.57 o
0 9 2 180.44 186.92 2.27 o
1 9 2 29.82 32.52 1.26 o
2 9 2 373.11 377.30 5.30 o
3 9 2 43.16 43.49 1.76 o
-3 10 2 0.24 0.25 1.13 <
-2 10 2 0.61 1.01 0.76 <
-1 10 2 262.55 270.34 3.41 o
0 10 2 44.85 44.12 1.51 o
1 10 2 149.75 150.95 2.77 o
2 10 2 74.72 85.10 2.27 o
3 10 2 26.03 28.87 1.64 o
-3 11 2 66.29 59.00 2.77 o
-2 11 2 7.66 9.71 1.13 o
-1 11 2 113.43 113.48 2.52 o
0 11 2 559.22 548.55 8.84 o
1 11 2 103.24 106.79 2.40 o
2 11 2 124.71 116.00 2.65 o
3 11 2 2.84 3.40 1.01 o
-2 12 2 73.10 68.21 2.14 o
-1 12 2 0.79 -0.38 0.76 <
0 12 2 14.69 18.66 1.64 o
1 12 2 15.84 17.02 1.64 o
2 12 2 3.68 2.65 1.01 <
-2 13 2 140.23 152.32 4.29 o
-1 13 2 24.79 23.70 1.89 o
0 13 2 6.79 6.81 1.39 o
1 13 2 1.14 1.13 1.13 <
0 14 2 4.01 3.28 1.26 <
-5 1 3 7.00 13.11 1.51 o
-4 1 3 122.88 133.91 3.28 o
-3 1 3 250.87 233.79 2.65 o
-2 1 3 543.15 560.41 4.93 o
-1 1 3 120.60 122.93 1.64 o
0 1 3 630.66 596.43 3.82 o
1 1 3 8022.96 8077.43 56.34 o
2 1 3 1233.21 1174.89 7.49 o
3 1 3 812.20 801.66 5.82 o
4 1 3 25.93 28.24 1.51 o
5 1 3 189.26 190.93 4.92 o
-5 2 3 31.70 31.64 2.14 o
-4 2 3 26.01 30.00 1.76 o
-3 2 3 89.28 91.92 1.51 o
-2 2 3 493.23 482.44 3.92 o
-1 2 3 129.33 133.14 2.27 o
0 2 3 2682.62 2587.88 17.75 o
1 2 3 68.09 71.51 0.88 o
2 2 3 194.73 203.27 2.02 o
3 2 3 155.36 153.49 1.64 o
4 2 3 2.89 5.29 0.88 o
5 2 3 1.34 2.27 1.26 <
-5 3 3 158.20 162.41 4.16 o
-4 3 3 134.56 131.65 3.28 o
-3 3 3 6.85 6.30 0.50 o
-2 3 3 1685.90 1658.24 12.46 o
-1 3 3 76.37 75.17 2.40 o
0 3 3 34.93 39.09 0.50 o
1 3 3 1243.23 1314.60 11.07 o
2 3 3 13.98 14.62 0.63 o
3 3 3 1110.64 1123.12 9.11 o
4 3 3 246.86 243.31 4.04 o
-4 4 3 6.47 7.56 0.88 o
-3 4 3 12.63 13.61 0.76 o
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-1 4 3 11.98 13.74 0.50 o
0 4 3 2553.85 2632.19 18.00 o
1 4 3 284.85 270.11 2.53 o
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3 4 3 268.75 260.15 3.53 o
4 4 3 107.86 113.60 2.65 o
-4 5 3 5.05 3.66 0.76 o
-3 5 3 55.07 52.07 1.39 o
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-1 5 3 15.64 14.37 0.63 o
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1 5 3 343.34 326.20 3.16 o
2 5 3 402.72 389.01 3.54 o
3 5 3 301.87 303.31 4.54 o
4 5 3 29.98 31.26 1.39 o
-4 6 3 106.65 106.42 3.15 o
-3 6 3 11.30 8.07 0.76 o
-2 6 3 298.18 292.65 3.53 o
-1 6 3 185.47 165.27 2.52 o
0 6 3 53.80 69.35 1.13 o
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2 6 3 69.20 71.49 1.39 o
3 6 3 159.09 160.29 3.03 o
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-4 7 3 3.40 1.89 1.01 <
-3 7 3 6.15 6.05 0.88 o
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-1 7 3 9.46 13.87 0.88 o
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0 9 3 0.00 1.13 0.50 <
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-1 10 3 47.53 46.14 1.51 o
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-3 11 3 71.96 74.26 3.03 o
-2 11 3 0.83 0.63 0.76 <
-1 11 3 2.80 4.16 0.88 o
0 11 3 12.02 11.09 1.01 o
1 11 3 437.38 439.18 6.06 o
2 11 3 13.97 15.88 1.26 o
3 11 3 85.09 90.52 2.65 o
-2 12 3 11.75 11.72 1.26 o
-1 12 3 448.43 465.28 6.44 o
0 12 3 94.50 98.60 3.03 o
1 12 3 0.64 2.27 1.13 <
2 12 3 1.83 1.13 0.88 <
-2 13 3 193.53 203.79 5.04 o
-1 13 3 1.81 1.89 1.13 <
0 13 3 79.44 77.91 2.90 o
1 13 3 25.41 30.25 2.14 o
0 14 3 10.54 10.21 1.51 o
-5 0 4 0.35 -1.64 1.26 <
-4 0 4 41.07 35.80 2.52 o
-3 0 4 1960.92 1940.43 20.70 o
-2 0 4 204.70 203.81 2.27 o
-1 0 4 1969.87 1932.15 17.10 o
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